1-[2-bromo-4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-N-(2,2,2-trifluoroethyl)methanesulfonamide

C19H13BrCl2F6N2O3S2 — CID 90177403

About 1-[2-bromo-4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-N-(2,2,2-trifluoroethyl)methanesulfonamide

1-[2-bromo-4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-N-(2,2,2-trifluoroethyl)methanesulfonamide (PubChem CID 90177403) has the molecular formula C19H13BrCl2F6N2O3S2 and a molecular weight of 646.26 g/mol. Its IUPAC name is 1-[2-bromo-4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-N-(2,2,2-trifluoroethyl)methanesulfonamide.

Molecular Properties

• Compound Name: 1-[2-bromo-4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
• PubChem CID: 90177403
• Molecular Formula: C19H13BrCl2F6N2O3S2
• Molecular Weight: 646.26 g/mol
• Exact Mass: 643.88
• IUPAC Name: 1-[2-bromo-4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-N-(2,2,2-trifluoroethyl)methanesulfonamide
• SMILES: O=S(=O)(CSc1ccc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br)NCC(F)(F)F
• InChI: InChI=1S/C19H13BrCl2F6N2O3S2/c20-14-3-10(1-2-16(14)34-9-35(31,32)29-8-18(23,24)25)15-7-17(33-30-15,19(26,27)28)11-4-12(21)6-13(22)5-11/h1-6,29H,7-9H2/t17-/m0/s1
• InChIKey: PZIVPDLJMLIGCY-KRWDZBQOSA-N
• XLogP: 6.87
• TPSA: 67.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.26
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?

The IUPAC name of 1-[2-bromo-4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-N-(2,2,2-trifluoroethyl)methanesulfonamide (CID 90177403) is 1-[2-bromo-4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-N-(2,2,2-trifluoroethyl)methanesulfonamide.

What is the SMILES notation for 1-[2-bromo-4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?

The canonical SMILES for 1-[2-bromo-4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-N-(2,2,2-trifluoroethyl)methanesulfonamide is O=S(=O)(CSc1ccc(C2=NO[C@@](c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)cc1Br)NCC(F)(F)F.

What is the InChIKey of 1-[2-bromo-4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?

The InChIKey is PZIVPDLJMLIGCY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H13BrCl2F6N2O3S2/c20-14-3-10(1-2-16(14)34-9-35(31,32)29-8-18(23,24)25)15-7-17(33-30-15,19(26,27)28)11-4-12(21)6-13(22)5-11/h1-6,29H,7-9H2/t17-/m0/s1.

What are the key properties of 1-[2-bromo-4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-N-(2,2,2-trifluoroethyl)methanesulfonamide?

1-[2-bromo-4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-N-(2,2,2-trifluoroethyl)methanesulfonamide has a molecular weight of 646.26 g/mol, XLogP of 6.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-bromo-4-[(5S)-5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]sulfanyl-N-(2,2,2-trifluoroethyl)methanesulfonamide is sourced from PubChem (CID 90177403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).